3-methylsulfanyl-1-benzothiophene-4,7-diol

C9H8O2S2 — CID 130969427

IUPAC3-methylsulfanyl-1-benzothiophene-4,7-diol
SMILESCSc1csc2c(O)ccc(O)c12
InChIInChI=1S/C9H8O2S2/c1-12-7-4-13-9-6(11)3-2-5(10)8(7)9/h2-4,10-11H,1H3
InChIKeyFXXZDELVLKIUEN-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.03
Rot. Bonds1

About 3-methylsulfanyl-1-benzothiophene-4,7-diol

3-methylsulfanyl-1-benzothiophene-4,7-diol (PubChem CID 130969427) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-methylsulfanyl-1-benzothiophene-4,7-diol.

Molecular Properties

Compound Name3-methylsulfanyl-1-benzothiophene-4,7-diol
PubChem CID130969427
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name3-methylsulfanyl-1-benzothiophene-4,7-diol
SMILESCSc1csc2c(O)ccc(O)c12
InChIInChI=1S/C9H8O2S2/c1-12-7-4-13-9-6(11)3-2-5(10)8(7)9/h2-4,10-11H,1H3
InChIKeyFXXZDELVLKIUEN-UHFFFAOYSA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-benzothiophene-4,7-diol?
The IUPAC name of 3-methylsulfanyl-1-benzothiophene-4,7-diol (CID 130969427) is 3-methylsulfanyl-1-benzothiophene-4,7-diol.
What is the SMILES notation for 3-methylsulfanyl-1-benzothiophene-4,7-diol?
The canonical SMILES for 3-methylsulfanyl-1-benzothiophene-4,7-diol is CSc1csc2c(O)ccc(O)c12.
What is the InChIKey of 3-methylsulfanyl-1-benzothiophene-4,7-diol?
The InChIKey is FXXZDELVLKIUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c1-12-7-4-13-9-6(11)3-2-5(10)8(7)9/h2-4,10-11H,1H3.
What are the key properties of 3-methylsulfanyl-1-benzothiophene-4,7-diol?
3-methylsulfanyl-1-benzothiophene-4,7-diol has a molecular weight of 212.29 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-benzothiophene-4,7-diol is sourced from PubChem (CID 130969427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).